tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide — IUPAC name, SMILES, InChIKey & properties

Name: tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide

tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide (PubChem CID 157204569) has the molecular formula C142H216BrF3N20O16S5 and a molecular weight of 2756.65 g/mol. Its IUPAC name is tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide.

Molecular Properties

Compound Name	tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide
PubChem CID	157204569
Molecular Formula	C142H216BrF3N20O16S5
Molecular Weight	2756.65 g/mol
Exact Mass	2753.44
IUPAC Name	tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide
SMILES	Br.C.C.C.C.C.C.C.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)nc1.O=CC1CCC(C(F)(F)F)CC1
InChI	InChI=1S/4C27H38N4O3S.C19H24N4O3S.C8H11F3O.7CH4.BrH/c41-5-35(33,34)24-11-10-23(28-15-24)14-30-27(32)21-12-22-17-31(16-20-8-6-19(4)7-9-20)26(18(2)3)25(22)29-13-21;1-4-27(25,26)16-6-5-15(20-11-16)10-23-19(24)14-7-13-8-21-17(12(2)3)18(13)22-9-14;9-8(10,11)7-3-1-6(5-12)2-4-7;;;;;;;;/h410-13,15,18-20,26H,5-9,14,16-17H2,1-4H3,(H,30,32);5-7,9,11-12,17,21H,4,8,10H2,1-3H3,(H,23,24);5-7H,1-4H2;71H4;1H/t419?,20?,26-;17-;;;;;;;;;/m00000........./s1
InChIKey	UYLQJEJCCCUOGU-XSEAZJOFSA-N
XLogP	27.74
TPSA	487.16 Å²
H-Bond Donors	6
H-Bond Acceptors	31
Rotatable Bonds	39
Heavy Atoms	187
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2756.65
LogP ≤ 5	27.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide?

The IUPAC name of tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide (CID 157204569) is tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide.

What is the SMILES notation for tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide?

The canonical SMILES for tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide is Br.C.C.C.C.C.C.C.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)nc1.O=CC1CCC(C(F)(F)F)CC1.

What is the InChIKey of tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide?

The InChIKey is UYLQJEJCCCUOGU-XSEAZJOFSA-N. The full InChI is InChI=1S/4C27H38N4O3S.C19H24N4O3S.C8H11F3O.7CH4.BrH/c4*1-5-35(33,34)24-11-10-23(28-15-24)14-30-27(32)21-12-22-17-31(16-20-8-6-19(4)7-9-20)26(18(2)3)25(22)29-13-21;1-4-27(25,26)16-6-5-15(20-11-16)10-23-19(24)14-7-13-8-21-17(12(2)3)18(13)22-9-14;9-8(10,11)7-3-1-6(5-12)2-4-7;;;;;;;;/h4*10-13,15,18-20,26H,5-9,14,16-17H2,1-4H3,(H,30,32);5-7,9,11-12,17,21H,4,8,10H2,1-3H3,(H,23,24);5-7H,1-4H2;7*1H4;1H/t4*19?,20?,26-;17-;;;;;;;;;/m00000........./s1.

What are the key properties of tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide?

Where does this data come from?

All data for tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide is sourced from PubChem (CID 157204569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).